[Pw_forum] ld1.x Questions

Miguel Marti­nez miguel.martinez at ehu.es
Fri Jan 18 10:27:47 CET 2008

Dear Paul,

 From my *very limited* knowledge of pseudopotential generation,

Paul M. Grant escribió:
> 1)      What is the purpose of the “negative ocs(nl)” settings one sees 
> frequently in the input files in /atomic_doc/pseudo_library? (not 
> covered that I can see in INPUT_LD1)  It doesn’t seem to make physical 
> sense.

Negative occupancies are used to flag unbound states. This could be useful 
when one wants to introduce an additional angular momentum channel and, 
let's say, the 3d orbital is unbound in the default atomic configuration.

> 4)      It’s stated that ld1.x output can be plotted with Grace, but I 
> see no options to produce or launch .agr files such as exists in Opium.  
> I guess it has to be done “by hand.”

Given the column formatting of the output, I usually go for gnuplot, 
although long lines are a pain* on an interactive gnuplot session. Regards,


* Even more so when Debian/Ubuntu packages are built without filename 

Miguel Martínez Canales
    Dto. Física de la Materia Condensada
    Facultad de Ciencia y Tecnología
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326

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